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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9880
- Core Entity Id
- 14150
- Source Entity Count
- 1
- Preferred Name
- Ayapin
- Name En
- Pubchem Id
- 3083597
- Smiles Canonical
- C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3
- Molecular Formula
- C10H6O4
- Molecular Weight
- 190.1540
- Inchikey
- MLQTZXHZYMNZJE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2
- Isomeric Smiles
- C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3
- Cas Id
- Ob Score
- 28.3668
- Mol Logp
- 1.5217
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5910
- Polar Surface Area
- 44.7600
- Molecular Volume
- 131.0200
- Alogp
- 1.6670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aiapin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ayapin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aiapin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aiapin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aiapin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ayapin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ayapin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ayapin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ayapin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ayapin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
aiapin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阿亚潘泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A YA PAN ZE LAN; Alomia myriadenia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ayapana Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
494-56-4
Role
alias
Source
HERB_v2
Preferred
No
Name
494-56-4
Role
alias
Source
TCMBank
Preferred
No
Name
494-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-(Methylenedioxy)coumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-(Methylenedioxy)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-(Methylenedioxy)coumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-pyrano[6,5-f][1,3]benzodioxolone
Role
alias
Source
TCMBank
Preferred
No
Name
6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-[1,3]dioxolo[4,5-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-[1,3]dioxolo[4,5-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7Y9JR4973B
Role
alias
Source
HERB_v2
Preferred
No
Name
7Y9JR4973B
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIAPIN
Role
alias
Source
HERB_v2
Preferred
No
Name
AIAPIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ayapin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ayapin
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81483
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81483
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7Y9JR4973B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7Y9JR4973B
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,3]Dioxolo[4,5-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,3]Dioxolo[4,5-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
ayapin
Role
alias
Source
TCMBank
Preferred
No
Name
pyrano[6,5-f][1,3]benzodioxol-6-one
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Aiapin阿亚潘泽兰A YA PAN ZE LAN; Alomia myriadeniaAyapana Eupatorium*494-56-46,7-(Methylenedioxy)coumarin6-pyrano[6,5-f][1,3]benzodioxolone6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one6H-[1,3]dioxolo[4,5-g]chromen-6-one7Y9JR4973BCHEBI:81483UNII-7Y9JR4973B[1,3]Dioxolo[4,5-g]chromen-6-onepyrano[6,5-f][1,3]benzodioxol-6-one
Cross References
Trusted external identifiers retained for this final record.
Cas
494-56-4
Herb
HBIN014930HBIN017419
Npass
NPC7163
Tcmid
204838663
Tcmsp
MOL006325
Sym Map
SMIT07967SMIT22222
Tcm Id
196016459
Pub Chem
3083597
Tcmbank
TCMBANKIN006497TCMBANKIN019958TCMBANKIN052882
Etcm Ingredient
Ayapin
Itcmdb Generated
ITX-INGREDIENT-23EE983A58D5ITX-INGREDIENT-A7534F5BE9A4ITX-INGREDIENT-CBFF5E4A9148
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.03914
Jx
2.06227
Jy
2.19681
Bic
0.69192
Cic
0.7682
Phi
1.54505
Sic
0.79823
Log D
1.667
Sc 0
14
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
1.667
Chi 0
9.5436
Chi 1
6.8265
Chi 2
6.36085
In Ch I
InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2
Mol Wt
190.154
Pmi X
32.8813
Energy
35.06
Sc 3 C
5
Sc 3 P
31
Smiles
C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3c12c(OC([H])([H])O1)c([H])c3c(C([H])=C([H])C(=O)O3)c2[H]
Zagreb
78
Chi 3 C
0.95534
Chi 3 P
5.42953
Chi V 0
7.1495
Chi V 1
4.16335
Chi V 2
2.99772
Kappa 1
9.24218
Kappa 2
3.53875
Kappa 3
1.64828
Mol Log P
1.5217
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
47.39
Chi 3 Ch
0
Dipole X
-1.0258
Dipole Y
0.48501
Dipole Z
0.00001
Iac Mean
1.48547
In Ch Ikey
MLQTZXHZYMNZJE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.36677728.3667773528.367
Suppress
0
Tcm Name
阿亚潘泽兰
Admet Bbb
-0.336
Chi V 3 C
0.30822
Chi V 3 P
2.11453
Es Sum D O
10.944
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
4
Hbd Count
0
Iac Total
29.7095
Jurs Rasa
0.61121
Jurs Rncg
0.25644
Jurs Rncs
6.31984
Jurs Rpcg
0.36875
Jurs Rpcs
3.74069
Jurs Rpsa
0.38878
Jurs Sasa
327.587
Jurs Tasa
200.225
Jurs Tpsa
127.362
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
50.7574
Shadow Xz
31.2887
Shadow Yz
17.2314
Shadow Nu
3.32165
Tcm Name2
A YA PAN ZE LAN; Alomia myriadenia
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/758.mol2
Reference
658, 661, 3479
Chi V 3 Ch
0
Dipole Mag
1.13468
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
15.352
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.87178
Kappa 2 Am
2.74789
Kappa 3 Am
1.20627
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.457
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.647
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.077
Es Sum Dss C
-0.365
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-27.1286
Jurs Dpsa 3
49.0821
Jurs Fnsa 1
0.5414
Jurs Fnsa 2
-0.66702
Jurs Fnsa 3
-0.10853
Jurs Fpsa 1
0.45859
Jurs Fpsa 2
0.36121
Jurs Fpsa 3
0.0413
Jurs Pnsa 1
177.358
Jurs Pnsa 2
-218.507
Jurs Pnsa 3
-35.5528
Jurs Ppsa 1
150.229
Jurs Ppsa 3
13.5294
Jurs Wnsa 1
58.1002
Jurs Wnsa 2
-71.5801
Jurs Wnsa 3
-11.6466
Jurs Wpsa 1
49.2132
Jurs Wpsa 3
4.43204
Num Pi Bonds
0
Tcm Name En
Ayapana Eupatorium*
Admet Psa 2 D
44.091
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.218
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
1.667
Admet Ext Ppb
-0.784603
Drug Likeness
0.591
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
15
Organic Count
14
Rad Of Gyration
2.60003
Shadow Xyfrac
0.69271
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.78114
Strain Energy
24.9
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
190.027
Molecular Sasa
341.623
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2938
Shadow Ylength
6.48787
Shadow Zlength
3.40006
Admet Bbb Level
2
Isomeric Smiles
C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Molecular Savol
306.446
Molecule Weight
190.16
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.08092
Admet Solubility
-2.979
Canonical Smiles
C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3
Herb Alias Names
Ayapin494-56-4[1,3]Dioxolo[4,5-g]chromen-6-one6,7-(Methylenedioxy)coumarin7Y9JR4973B6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-oneUNII-7Y9JR4973B6H-[1,3]dioxolo[4,5-g]chromen-6-oneCHEBI:81483
Minimized Energy
10.16
Molecular Weight
190.030
Molecular Volume
131.02
Molecular Weight
190.15190.152
Num Macro Chains
0
Molecular Formula
C10H6O4
Molecular Formula
C10H6O4
Molecular Formula
C10H6O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.483
Admet Ext Hepatotoxic
-1.08484
Admet Unknown Alog P98
0
Molecular Surface Area
165.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.18
Admet Ext Ppb Applicability#Md
10.4747
Fda Maximum Daily Dose (Fdamdd)
0.160
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8035
Admet Ext Ppb Applicability#Mdpvalue
0.74644
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
10.497
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000483
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.027073
Quantitative Estimate Of Drug Likeness（Qed）
0.591